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La2Nd5In4

Alexandria ALEX

Alex-ID: agm005644313 · Space group: P2/m (#10)

Basic Information

Formula
La2Nd5In4
Alex-ID
agm005644313
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
338.23
ų
Cell a
3.5227
Å
Cell b
8.8592
Å
Cell c
10.8909
Å
α angle
84.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd5In4
La
2.00 · 18.2%
Nd
5.00 · 45.5%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.2852
eV/atom
Corrected total energy
-47.9328
eV
Raw total energy
-47.9328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2626
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

A2B4C5_140_spg10

Decomposition

LaNd5In2 La4NdIn3 NdIn

Computed at

2023-06-21 16:02:08.436208

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005644313).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005644313
data_agm005644313
_cell_length_a     3.52275
_cell_length_b     8.85919
_cell_length_c     10.89093
_cell_angle_alpha  84.34049
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.23481
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.00000 0.92091 0.63461 1.00000
  La2 La 0.00000 0.07909 0.36539 1.00000
  Nd1 Nd 0.00000 0.45575 0.33305 1.00000
  Nd2 Nd 0.00000 0.84122 0.14213 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.15878 0.85787 1.00000
  Nd5 Nd 0.00000 0.54425 0.66695 1.00000
  In1 In 0.50000 0.25491 0.58015 1.00000
  In2 In 0.50000 0.80031 0.88316 1.00000
  In3 In 0.50000 0.74509 0.41985 1.00000
  In4 In 0.50000 0.19969 0.11684 1.00000
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